iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1783

Identifiers

  • Canonical SMILES: 
    NC(=O)c1ccc2nc(N)sc2c1
  • IUPAC name: 
    2-amino-1,3-benzothiazole-6-carboxamide
  • InChi: 
    InChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)
  • InChiKey: 
    HPRLVAQRFQEQPF-UHFFFAOYSA-N

External links


606347
CHEMBL5271824
6KT

External search

Bibliography (1)

Publication Name
Wang Na, Li Fudong, Bao Hongyu, Li Jie, Wu Jihui, Ruan Ke. . NMR Fragment Screening Hit Induces Plasticity of BRD7/9 Bromodomains ChemBioChem. 1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.63 hepatocellular clear cell carcinoma , non-small cell lung carcinoma (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 193.03 g/mol
HBA 4
HBD 4
HBA + HBD 8
AlogP 0.82
TPSA 82.00
RB 1
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1002/cbic.201600184 1 BRD9
Q9H8M2 		H4
P62805 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 4.63
Ta Structure Name Drugbank ID
0.4956 Riluzole DB00740
0.4880 Dimazole DB13858
0.4878 Thieno[2,3-B]Pyridine-2-Carboxamidine DB03876
0.4832 Talarozole DB13083
0.4752 2-mercaptobenzothiazole DB11496
0.4688 Tricyclazole DB02891
0.4318 Pittsburgh Compound B DB15161
0.4266 Tioxidazole DB11472
0.4222 Snubh-nm-333 F-18 DB15457
0.4181 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine DB08352
0.4167 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM DB08615
0.4106 Troriluzole DB15079
0.4088 CP-94707 DB07578
0.4074 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.4016 2,2'-Dibenzothiazyl disulfide DB14201